CID 37113

35317-79-4

Structural Information

Molecular Formula

C₅H₅Cl₃N₂OS

SMILES

C1=CSC(=N1)NC(C(Cl)(Cl)Cl)O

InChI

InChI=1S/C5H5Cl3N2OS/c6-5(7,8)3(11)10-4-9-1-2-12-4/h1-3,11H,(H,9,10)

InChIKey

MHDSRPZFJLLBKM-UHFFFAOYSA-N

Compound name

2,2,2-trichloro-1-(1,3-thiazol-2-ylamino)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 15
Patents: 245.91882 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	246.92610	147.0
[M+Na]+	268.90804	155.5
[M-H]-	244.91154	147.2
[M+NH4]+	263.95264	165.4
[M+K]+	284.88198	150.4
[M+H-H2O]+	228.91608	143.5
[M+HCOO]-	290.91702	149.0
[M+CH3COO]-	304.93267	184.8
[M+Na-2H]-	266.89349	148.6
[M]+	245.91827	148.6
[M]-	245.91937	148.6

Literature stripe

literature stripe

Patent stripe

patents stripe